4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene

C23H21ClF2 — CID 19975056

IUPAC4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(Cl)cc3F)cc2F)cc1
InChIInChI=1S/C23H21ClF2/c1-2-3-4-5-16-6-8-17(9-7-16)20-12-10-18(14-22(20)25)21-13-11-19(24)15-23(21)26/h6-15H,2-5H2,1H3
InChIKeyPNHFNJZECTYFRO-UHFFFAOYSA-N
MW370.87 g/mol
LogP7.68
Rot. Bonds6

About 4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene

4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 19975056) has the molecular formula C23H21ClF2 and a molecular weight of 370.87 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
PubChem CID19975056
Molecular FormulaC23H21ClF2
Molecular Weight370.87 g/mol
Exact Mass370.13
IUPAC Name4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(Cl)cc3F)cc2F)cc1
InChIInChI=1S/C23H21ClF2/c1-2-3-4-5-16-6-8-17(9-7-16)20-12-10-18(14-22(20)25)21-13-11-19(24)15-23(21)26/h6-15H,2-5H2,1H3
InChIKeyPNHFNJZECTYFRO-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.87
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 19975056) is 4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3ccc(Cl)cc3F)cc2F)cc1.
What is the InChIKey of 4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is PNHFNJZECTYFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2/c1-2-3-4-5-16-6-8-17(9-7-16)20-12-10-18(14-22(20)25)21-13-11-19(24)15-23(21)26/h6-15H,2-5H2,1H3.
What are the key properties of 4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene?
4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 370.87 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 19975056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).